1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea

C23H18N4OS — CID 171401013

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea
SMILES[C-]#[N+]C1(c2cccc(-c3ccc(CNC(=O)Nc4csc(C#C)n4)cc3)c2)CC1
InChIInChI=1S/C23H18N4OS/c1-3-21-26-20(15-29-21)27-22(28)25-14-16-7-9-17(10-8-16)18-5-4-6-19(13-18)23(24-2)11-12-23/h1,4-10,13,15H,11-12,14H2,(H2,25,27,28)
InChIKeyUMDZHXYYPMYINQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.02
Rot. Bonds5

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea (PubChem CID 171401013) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea
PubChem CID171401013
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea
SMILES[C-]#[N+]C1(c2cccc(-c3ccc(CNC(=O)Nc4csc(C#C)n4)cc3)c2)CC1
InChIInChI=1S/C23H18N4OS/c1-3-21-26-20(15-29-21)27-22(28)25-14-16-7-9-17(10-8-16)18-5-4-6-19(13-18)23(24-2)11-12-23/h1,4-10,13,15H,11-12,14H2,(H2,25,27,28)
InChIKeyUMDZHXYYPMYINQ-UHFFFAOYSA-N
XLogP5.02
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[1-[4-[3-(2,2-Difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219658
1-[4-[(3,4-Dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 141170326
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
CID 167101364
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101574
2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
CID 167101576
[(2R)-2-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101600
1-[[1-[3-(1-Cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101602
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea (CID 171401013) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea is [C-]#[N+]C1(c2cccc(-c3ccc(CNC(=O)Nc4csc(C#C)n4)cc3)c2)CC1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea?
The InChIKey is UMDZHXYYPMYINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-3-21-26-20(15-29-21)27-22(28)25-14-16-7-9-17(10-8-16)18-5-4-6-19(13-18)23(24-2)11-12-23/h1,4-10,13,15H,11-12,14H2,(H2,25,27,28).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea has a molecular weight of 398.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 171401013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).